3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide

C15H12Cl4N2O3S — CID 26468278

IUPAC3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H12Cl4N2O3S/c1-7(8-3-5-9(6-4-8)25(2,23)24)20-15(22)13-11(17)10(16)12(18)14(19)21-13/h3-7H,1-2H3,(H,20,22)/t7-/m1/s1
InChIKeyDVYHZSOKOQOVDB-SSDOTTSWSA-N
MW442.15 g/mol
LogP4.59
Rot. Bonds4

About 3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide

3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide (PubChem CID 26468278) has the molecular formula C15H12Cl4N2O3S and a molecular weight of 442.15 g/mol. Its IUPAC name is 3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide
PubChem CID26468278
Molecular FormulaC15H12Cl4N2O3S
Molecular Weight442.15 g/mol
Exact Mass439.93
IUPAC Name3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H12Cl4N2O3S/c1-7(8-3-5-9(6-4-8)25(2,23)24)20-15(22)13-11(17)10(16)12(18)14(19)21-13/h3-7H,1-2H3,(H,20,22)/t7-/m1/s1
InChIKeyDVYHZSOKOQOVDB-SSDOTTSWSA-N
XLogP4.59
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.15
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]thiophene-2-carboxamide
CID 26957732
6-N-[1-(4-methylsulfonylphenyl)ethyl]-2-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 25024948
2-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]pyridine-4-carboxamide
CID 51257751
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
6-chloro-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]quinoline-3-carboxamide
CID 55474224
2-chloro-5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 51247083
N-[1-(4-methylsulfonylphenyl)ethyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 55433250
1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55825497
(2R)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide;hydrochloride
CID 119274664
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 31883285
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26468106
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide?
The IUPAC name of 3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide (CID 26468278) is 3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide is C[C@@H](NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide?
The InChIKey is DVYHZSOKOQOVDB-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H12Cl4N2O3S/c1-7(8-3-5-9(6-4-8)25(2,23)24)20-15(22)13-11(17)10(16)12(18)14(19)21-13/h3-7H,1-2H3,(H,20,22)/t7-/m1/s1.
What are the key properties of 3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide?
3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide has a molecular weight of 442.15 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 26468278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).